pydft 0.6.0

pydft

PyDFT

Python based Density Functional Theory code for educational purposes. The documentation of PyDFT can be found here.

Purpose

This repository contains a working density functional code using a localized Gaussian-type basis set and Becke grids for the numerical evaluation of density functionals.

Installation

This code depends on a few other packages. To install this code and its dependencies, run the following one-liner from Anaconda prompt

conda install -c ifilot pydft pyqint pylebedev pytessel

Usage

Check the current version

import pydft
print(pydft.__version__)

Performing a simple calculation

from pydft import MoleculeBuilder, DFT

CO = MoleculeBuilder().get_molecule("CO")
dft = DFT(CO, basis='sto3g', verbose=True)
en = dft.scf(1e-4)
print("Total electronic energy: %f Ht" % en)